1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 817991
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)CCCc2sccc2)CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)CCCc1cccs1
• InChI: InChI=1S/C18H28N2O2S/c21-18(5-1-3-17-4-2-14-23-17)20-8-6-16(7-9-20)15-19-10-12-22-13-11-19/h2,4,14,16H,1,3,5-13,15H2
• InChIKey: JRZJEKVCLJJMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 4-({1-[4-(2-thienyl)butanoyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.017596615
• LogD (pH = 7.4): 1.7267766
• Log P: 2.3223288
• 摩尔折射率: 94.5707 cm^3
• 极化性: 36.732727 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.58
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6